Basic information
- CAS
604-30-8- Standard SMILES
CC12CC(O)C(=O)C=C1CCC1C2CCC2(C)C(C(=O)CO)CCC12- InChIKey
KYRHFGKXGJXOGD-UHFFFAOYSA-N- Molecular formula
- C21H30O4
- Average molar mass
- 346.5 g/mol
- Monoisotopic mass
- 346.21440943
Names & identifiers
- Preferred name
- 2,21-Dihydroxypregn-4-ene-3,20-dione
- IUPAC
- 2-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Names & synonyms
604-30-82,21-Dihydroxypregn-4-ene-3,20-dioneDTXSID40975804KYRHFGKXGJXOGD-UHFFFAOYSA-NNSC68285NSC-68285
Database identifiers
- CAS
604-30-8- PubChem CID
- 249703
- DTXSID
DTXSID40975804
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 638
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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